2,1-benzothiazole-3-carbonitrile

C8H4N2S — CID 13077698

IUPAC2,1-benzothiazole-3-carbonitrile
SMILESN#Cc1snc2ccccc12
InChIInChI=1S/C8H4N2S/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H
InChIKeyLLVWYQPHJMEPPY-UHFFFAOYSA-N
MW160.20 g/mol
LogP2.17
Rot. Bonds

About 2,1-benzothiazole-3-carbonitrile

2,1-benzothiazole-3-carbonitrile (PubChem CID 13077698) has the molecular formula C8H4N2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 2,1-benzothiazole-3-carbonitrile.

Molecular Properties

Compound Name2,1-benzothiazole-3-carbonitrile
PubChem CID13077698
Molecular FormulaC8H4N2S
Molecular Weight160.20 g/mol
Exact Mass160.01
IUPAC Name2,1-benzothiazole-3-carbonitrile
SMILESN#Cc1snc2ccccc12
InChIInChI=1S/C8H4N2S/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H
InChIKeyLLVWYQPHJMEPPY-UHFFFAOYSA-N
XLogP2.17
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzothiazole-3-carbonitrile?
The IUPAC name of 2,1-benzothiazole-3-carbonitrile (CID 13077698) is 2,1-benzothiazole-3-carbonitrile.
What is the SMILES notation for 2,1-benzothiazole-3-carbonitrile?
The canonical SMILES for 2,1-benzothiazole-3-carbonitrile is N#Cc1snc2ccccc12.
What is the InChIKey of 2,1-benzothiazole-3-carbonitrile?
The InChIKey is LLVWYQPHJMEPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2S/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H.
What are the key properties of 2,1-benzothiazole-3-carbonitrile?
2,1-benzothiazole-3-carbonitrile has a molecular weight of 160.20 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzothiazole-3-carbonitrile is sourced from PubChem (CID 13077698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).